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	Author	Ao, Z.M.; Hernández-Nieves, A.D.; Peeters, F.M.; Li, S.
	Title	The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene			Type	A1 Journal article
	Year	2012	Publication	Physical chemistry, chemical physics	Abbreviated Journal	Phys Chem Chem Phys
	Volume	14	Issue	4	Pages	1463-1467
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the presence and absence of an applied perpendicular electric field, is studied using density functional theory. We demonstrate that the applied field can significantly facilitate the binding of hydrogen molecules on N-doped graphene through dissociative adsorption and diffusion on the surface. By removing the applied field the absorbed H atoms can be released efficiently. Our theoretical calculation indicates that N-doped graphene is a promising hydrogen storage material with reversible hydrogen adsorption/desorption where the applied electric field can act as a switch for the uptake/release processes.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000298754500018	Publication Date	2011-11-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1463-9076;1463-9084;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.123	Times cited	67	Open Access
	Notes	; Financial support of the Vice-Chancellor's Postdoctoral Research Fellowship Program (SIR50/PS19184) and the ECR grant (SIR30/PS24201) from the University of New South Wales are acknowledged. This work is also supported by the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). ;			Approved	Most recent IF: 4.123; 2012 IF: 3.829
	Call Number	UA @ lucian @ c:irua:96266			Serial	3578
Permanent link to this record



	Author	Lamoen, D.; Michel, K.H.
	Title	Crystal field, orientational order, and lattice contraction in solid C₆₀			Type	A1 Journal article
	Year	1994	Publication	The journal of chemical physics	Abbreviated Journal	J Chem Phys
	Volume	101	Issue		Pages	1435-1443
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1994NW97900058	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-9606;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.952	Times cited	39	Open Access
	Notes				Approved	CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #
	Call Number	UA @ lucian @ c:irua:9361			Serial	554
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	Author	Mlinar, V.; Peeters, F.M.
	Title	Theoretical study of InAs/GaAs quantum dots grown on [11k] substrates in the presence of a magnetic field			Type	A1 Journal article
	Year	2006	Publication	Microelectronics journal	Abbreviated Journal	Microelectron J
	Volume	37	Issue	12	Pages	1427-1429
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Luton	Editor
	Language		Wos	000242907400002	Publication Date	2006-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0026-2692;	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.163	Times cited		Open Access
	Notes				Approved	Most recent IF: 1.163; 2006 IF: 0.651
	Call Number	UA @ lucian @ c:irua:62325			Serial	3612
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	Author	Bruno-Alfonso, A.; Hai, G.-Q.; Peeters, F.M.; Yeo, T.; Ryu, S.R.; McCombe, B.D.
	Title	High energy transitions and phonon-assisted harmonics of a shallow magneto-donor in GaAs/AlGaAs multiple quantum wells			Type	P1 Proceeding
	Year	2001	Publication		Abbreviated Journal
	Volume		Issue		Pages	1413-1414
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	Springer	Place of Publication	Berlin	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:37296			Serial	1425
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	Author	Wang, X.F.; Vasilopoulos, P.; Peeters, F.M.
	Title	Ballistic spin transport through electronic stub tuners : spin precession, selection, and square-wave transmission			Type	A1 Journal article
	Year	2002	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	80	Issue	8	Pages	1400-1402
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ballistic spin transport is studied through electronic tuners with double stubs attached to them. The spins precess due to the spin-orbit interaction. Injected polarized spins can exit the structure polarized in the opposite direction. A nearly square-wave spin transmission, with values 1 and 0, can be obtained using a periodic system of symmetric stubs and changing their length or width. The gaps in the transmission can be widened using asymmetric stubs. An additional modulation is obtained upon combining stub structures with different values of the spin-orbit strength. D 2002 American Institute of Physics.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000174009800028	Publication Date	2002-07-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	49	Open Access
	Notes				Approved	Most recent IF: 3.411; 2002 IF: 4.207
	Call Number	UA @ lucian @ c:irua:95131			Serial	215
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	Author	Verhulst, S.L.; de Backer, J.; Van Gaal, L.; de Backer, W.; Desager, K.
	Title	Adenotonsillectomy as first-line treatment for sleep-disordered breathing in obese children			Type	L1 Letter to the editor
	Year	2008	Publication	American journal of respiratory and critical care medicine	Abbreviated Journal	Am J Resp Crit Care
	Volume	177	Issue	12	Pages	1399
	Keywords	L1 Letter to the editor; Condensed Matter Theory (CMT); Laboratory Experimental Medicine and Pediatrics (LEMP)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1073-449x; 1535-4970	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.204	Times cited		Open Access
	Notes				Approved	Most recent IF: 13.204; 2008 IF: 9.792
	Call Number	UA @ lucian @ c:irua:68864			Serial	59
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	Author	Kahraman, Z.; Yagmurcukardes, M.; Sahin, H.
	Title	Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures			Type	A1 Journal article
	Year	2020	Publication	Journal Of Materials Research	Abbreviated Journal	J Mater Res
	Volume	35	Issue	11	Pages	1397-1406
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000540764300005	Publication Date	2020-04-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0884-2914	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.7	Times cited	1	Open Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). ;			Approved	Most recent IF: 2.7; 2020 IF: 1.673
	Call Number	UA @ admin @ c:irua:170185			Serial	6525
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	Author	Kenawy, A.; Magnus, W.; Sorée, B.
	Title	Flux quantization and Aharonov-Bohm effect in superconducting rings			Type	A1 Journal article
	Year	2018	Publication	Journal of superconductivity and novel magnetism	Abbreviated Journal	J Supercond Nov Magn
	Volume	31	Issue	5	Pages	1351-1357
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Superconductivity is a macroscopic coherent state exhibiting various quantum phenomena such as magnetic flux quantization. When a superconducting ring is placed in a magnetic field, a current flows to expel the field from the ring and to ensure that the enclosed flux is an integer multiple of h/(2\|e\|). Although the quantization of magnetic flux in ring structures is extensively studied in literature, the applied magnetic field is typically assumed to be homogeneous, implicitly implying an interplay between field expulsion and flux quantization. Here, we propose to decouple these two effects by employing an Aharonov-Bohm-like structure where the superconducting ring is threaded by a magnetic core (to which the applied field is confined). Although the magnetic field vanishes inside the ring, the formation of vortices takes place, corresponding to a change in the flux state of the ring. The time evolution of the density of superconducting electrons is studied using the time-dependent Ginzburg-Landau equations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000429354100010	Publication Date	2017-10-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1557-1939	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	1.18	Times cited		Open Access
	Notes	; ;			Approved	Most recent IF: 1.18
	Call Number	UA @ lucian @ c:irua:150742UA @ admin @ c:irua:150742			Serial	4969
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	Author	Molnar, B.; Vasilopoulos, P.; Peeters, F.M.
	Title	Square-wave conductance through a chain of rings due to spin-orbit interaction			Type	P1 Proceeding
	Year	2005	Publication	AIP conference proceedings	Abbreviated Journal
	Volume	772	Issue		Pages	1335-1336
	Keywords	P1 Proceeding; Condensed Matter Theory (CMT)
	Abstract	We study ballistic electron transport through a finite chain of quantum circular rings in the presence of spin-orbit interaction (SOI) of strength alpha. The transmission and reflection coefficients for a single ring, obtained analytical lylead to the conductance for a chain of rings as a function of alpha and of the wave vector k of the incident electron. Due to destructive spin interferences the chain can be totaly opaque for certain ranges of k the width of which depends on the value of alpha. A periodic modulation of a widens up the gaps considerably and produces a nearly binary conductance output.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York	Editor
	Language		Wos		Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0094-243x	ISBN		Additional Links	UA library record; WoS full record;
	Impact Factor		Times cited		Open Access
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:94771			Serial	3113
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	Author	Croitoru, M.D.; Buzdin, A.I.
	Title	FFLO-wave-vector lock-in effect in quasi-1D superconductors			Type	A1 Journal article
	Year	2015	Publication	Journal of superconductivity and novel magnetism	Abbreviated Journal	J Supercond Nov Magn
	Volume	28	Issue	28	Pages	1305-1308
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the phase transition into the Fulde-Ferrell-Larkin-Ovchinnikov state in high magnetic field in quasi-one dimensional superconductors within the quasi-classical formalism, taking into account the interchain Josephson coupling and the paramagnetic spin splitting. We show that anomalies in the field-direction dependence of the upper critical field when the magnetic field length equals to the FFLO period, previously described in [29], are characterized by the lock-in effect of the FFLO modulation wave vector, which is governed by the magnetic length.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000352085700019	Publication Date	2014-12-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1557-1939;1557-1947;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.18	Times cited	4	Open Access
	Notes	; We thank D. Jerome for useful discussions. We acknowledge the support by the French ANR program “ElectroVortex” and European NanoSC COST Action MP1201. M.D.C. acknowledges the support by the BELSPO Return to Belgium Grant. ;			Approved	Most recent IF: 1.18; 2015 IF: 0.909
	Call Number	c:irua:125540			Serial	1187
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	Author	da Costa, W.B.; Peeters, F.M.
	Title	Diagonalization of the generalized Feynman bipolaron model in a magnetic field			Type	A1 Journal article
	Year	1995	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	7	Issue		Pages	1293-1304
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	A1995QJ24700011	Publication Date	2002-08-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984;1361-648X;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.346	Times cited	18	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:12199			Serial	687
Permanent link to this record



	Author	Ivanov, V.A.; Krstajic, P.M.; Peeters, F.M.; Fleurov, V.; Kikoin, K.
	Title	On the ferromagnetic exchange in Mn-doped III-V semiconductors			Type	A1 Journal article
	Year	2003	Publication	Physica: B : condensed matter T2 – 23rd International Conference on Low Temperature Physics (LT23), AUG 20-27, 2002, HIROSHIMA, JAPAN	Abbreviated Journal	Physica B
	Volume	329	Issue	Part 2	Pages	1282-1283
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We propose a microscopic model for double exchange in GaAs:Mn, GaP:Mn which is based on the interaction between the transition metal impurities and the heavy holes of host semiconductor. The kinematic exchange is derived and the Curie temperature is calculated which agrees with recent experiments. (C) 2003 Elsevier Science B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000183802700400	Publication Date	2003-02-28
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4526;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.386	Times cited	5	Open Access
	Notes				Approved	Most recent IF: 1.386; 2003 IF: 0.908
	Call Number	UA @ lucian @ c:irua:103813			Serial	2435
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	Author	Helm, M.; Hilber, W.; Fromherz, T.; Peeters, F.M.; Alavi, K.; Pathak, R.N.
	Title	Mini-band dispersion, critical points, and impurity bands in superlattices: an infrared absorption study			Type	A1 Journal article
	Year	1994	Publication	Solid state electronics	Abbreviated Journal	Solid State Electron
	Volume	37	Issue		Pages	1277-1280
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	A1994NE79600171	Publication Date	2002-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.504	Times cited	2	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:9372			Serial	2082
Permanent link to this record



	Author	Ludu, A.; Milošević, M.V.; Peeters, F.M.
	Title	Vortex states in axially symmetric superconductors in applied magnetic field			Type	A1 Journal article
	Year	2012	Publication	Sn – 0378-4754	Abbreviated Journal	Math Comput Simulat
	Volume	82	Issue	7	Pages	1258-1270
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We solve analytically the linearized Ginzburg-Landau (GL) equation in the presence of an uniform magnetic field with cylindrical boundary conditions. The solution of the non-linear GL equation is provided as an expansion in the basis of linearized solutions. We present examples of the resulting vortex structure for a solid and perforated superconducting cylinder. (C) 2012 IMACS. Published by Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000303097000009	Publication Date	2012-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0378-4754;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.218	Times cited	1	Open Access
	Notes	; ;			Approved	Most recent IF: 1.218; 2012 IF: 0.836
	Call Number	UA @ lucian @ c:irua:98300			Serial	3887
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	Author	Vansweevelt, R.; Mortet, V.; D' Haen, J.; Ruttens, bart; van Haesendonck, C.; Partoens, B.; Peeters, F.M.; Wagner, P.
	Title	Study on the giant positive magnetoresistance and Hall effect in ultrathin graphite flakes			Type	A1 Journal article
	Year	2011	Publication	Physica status solidi : A : applications and materials science	Abbreviated Journal	Phys Status Solidi A
	Volume	208	Issue	6	Pages	1252-1258
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In this paper, we report on the electronic transport properties of mesoscopic, ultrathin graphite flakes with a thickness corresponding to a stack of 150 graphene layers. The graphite flakes show an unexpectedly strong positive magnetoresistance (PMR) already at room temperature, which scales in good approximation with the square of the magnetic field. Furthermore, we show that the resistivity is unaffected by magnetic fields oriented in plane with the graphene layers. Hall effect measurements indicate that the charge carriers are p-type and their concentration increases with increasing temperature while the mobility is decreasing. The Hall voltage is non-linear in higher magnetic fields. Possible origins of the observed effects are discussed. Ball and stick model of the two topmost carbon layers of the hexagonal graphite structure.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000292945800008	Publication Date	2011-02-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1862-6300;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.775	Times cited	8	Open Access
	Notes	; The authors gratefully acknowledge the support by FWO – Research Foundation Flanders (project G.0159.07 “Structural and electronic properties of biologically modified, graphene-based layers”), by the Federal Belgian Interuniversity Attraction Poles Programme BELSPO (project TAP VI P6/42 “Quantum effects in clusters and nanowires”) and by the Methusalem network “NANO – Antwerp-Hasselt,” funded by the Flemish Community. Technical assistance by Stoffel D. Janssens (magnet calibration and software development), Dr. Hong Yin (AFM-based thickness studies), Dr. Ronald Thoelen (data analysis), and Prof. Hans-Gerd Boyen (XPS spectroscopy) is greatly appreciated. ;			Approved	Most recent IF: 1.775; 2011 IF: 1.463
	Call Number	UA @ lucian @ c:irua:91941			Serial	3343
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	Author	Xu, W.; Peeters, F.M.; Devreese, J.T.
	Title	Warm-electron transport in a two-dimensional semiconductor			Type	A1 Journal article
	Year	1992	Publication	Semiconductor science and technology	Abbreviated Journal	Semicond Sci Tech
	Volume	7	Issue		Pages	1251-1256
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	A1992JT73000006	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0268-1242	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.19	Times cited	3	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:2915			Serial	3903
Permanent link to this record



	Author	Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D.
	Title	Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules			Type	A1 Journal article
	Year	2019	Publication	ACS applied energy materials	Abbreviated Journal
	Volume	2	Issue	2	Pages	1251-1258
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000459948900037	Publication Date	2019-01-04
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2574-0962	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:193759			Serial	7414
Permanent link to this record



	Author	Romaguera, A.R. de C.; Doria, M.M.; Peeters, F.M.
	Title	Vortex pattern in a nanoscopic cylinder			Type	A1 Journal article
	Year	2007	Publication	Physica: C : superconductivity	Abbreviated Journal	Physica C
	Volume	460	Issue	2	Pages	1234-1235
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000249870600244	Publication Date	2007-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4534;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.404	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 1.404; 2007 IF: 1.079
	Call Number	UA @ lucian @ c:irua:65698			Serial	3876
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	Author	Romaguera, A.R. de C.; Doria, M.M.; Peeters, F.M.
	Title	Effects of boundaries in mesoscopic superconductors			Type	A1 Journal article
	Year	2007	Publication	Physica: C : superconductivity	Abbreviated Journal	Physica C
	Volume	460	Issue	2	Pages	1232-1233
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000249870600243	Publication Date	2007-04-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4534;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.404	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.404; 2007 IF: 1.079
	Call Number	UA @ lucian @ c:irua:65697			Serial	857
Permanent link to this record



	Author	Croitoru, M.D.; Gladilin, V.N.; Fomin, V.M.; Devreese, J.T.; Magnus, W.; Schoenmaker, W.; Sorée, B.
	Title	Quantum transport in a nanosize silicon-on-insulator metal-oxide-semiconductor field effect transistor			Type	A1 Journal article
	Year	2003	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	93	Issue		Pages	1230-1240
	Keywords	A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000180134200069	Publication Date	2003-01-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	16	Open Access
	Notes				Approved	Most recent IF: 2.068; 2003 IF: 2.171
	Call Number	UA @ lucian @ c:irua:40874			Serial	2793
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	Author	Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M.
	Title	New commensurate vortex structures in type-I and type-II superconducting films with antidot-arrays			Type	A1 Journal article
	Year	2007	Publication	Physica: C : superconductivity	Abbreviated Journal	Physica C
	Volume	460	Issue	2	Pages	1228-1229
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000249870600241	Publication Date	2007-04-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0921-4534;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.404	Times cited	3	Open Access
	Notes				Approved	Most recent IF: 1.404; 2007 IF: 1.079
	Call Number	UA @ lucian @ c:irua:65696			Serial	2309
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	Author	Nogaret, A.; Samardak, A.; Peeters, F.
	Title	High harmonic generation from spin resonance fluorescence			Type	A1 Journal article
	Year	2008	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	40	Issue	5	Pages	1223-1225
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000254646400085	Publication Date	2007-09-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	1	Open Access
	Notes				Approved	Most recent IF: 2.221; 2008 IF: 1.230
	Call Number	UA @ lucian @ c:irua:69625			Serial	1434
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	Author	Peeters, F.M.; Shi, J.M.; Devreese, J.T.; Cheng, J.-P.; McCombe, B.D.; Schaff, W.
	Title	Resonant magneto-polarons in strongly-coupled superlattices			Type	A1 Journal article
	Year	1994	Publication	Solid state electronics	Abbreviated Journal	Solid State Electron
	Volume	37	Issue		Pages	1217-1220
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	A1994NE79600157	Publication Date	2002-10-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1101;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.504	Times cited	5	Open Access
	Notes				Approved
	Call Number	UA @ lucian @ c:irua:9275			Serial	2886
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	Author	Saqlain, M.A.; Hussain, A.; Siddiq, D.M.; Leenaerts, O.; Leitão, A.A.
	Title	DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces			Type	A1 Journal article
	Year	2016	Publication	ChemCatChem	Abbreviated Journal	Chemcatchem
	Volume	8	Issue	8	Pages	1208-1217
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The water-gas-shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 0 0) surfaces. With density functional theory calculations, the variation in the Gibbs free energy (ΔG°), the activation barriers, and the rate constants for the WGSR are calculated. The variation in ΔG° for water dissociation shows that the process is spontaneous up to 520 K on the bimetallic surface and up to 229 K on the Cu(1 0 0) surface. The calculated rate constants for the process also show that the bimetallic surface is much more reactive than the Cu(1 0 0) surface. The calculated pressure–temperature phase diagram for water dissociation shows that the partial pressure of H2O required for water dissociation on the bimetallic surface is substantially lower than that on the Cu(1 0 0) surface at all the studied temperatures. Additionally, the calculations demonstrate that the kinetics of the water-gas-shift reaction is dominated by redox processes on both the surfaces.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000373074900026	Publication Date	2016-02-26
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1867-3880	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.803	Times cited	8	Open Access
	Notes	; The authors would like to thank the Brazilian agencies CNPq, CAPES, FAPEMIG (CEX-PPM-00262/13), and TWAS for financial support and CENAPAD-SP for computational facilities. M.A. Saqlain pays special thanks to all the members of GFQSI for making his stay in Brazil memorable. ;			Approved	Most recent IF: 4.803
	Call Number	c:irua:133236			Serial	4070
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	Author	Deo, P.S.; Peeters, F.M.; Schweigert, V.A.
	Title	Mesoscopic superconducting disks			Type	A1 Journal article
	Year	1999	Publication	Superlattices and microstructures	Abbreviated Journal	Superlattice Microst
	Volume	25	Issue		Pages	1195-1211
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	London	Editor
	Language		Wos	000082323800050	Publication Date	2002-09-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0749-6036;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.123	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 2.123; 1999 IF: 0.649
	Call Number	UA @ lucian @ c:irua:26991			Serial	2001
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	Author	Toledano-Luque, M.; Matagne, P.; Sibaja-Hernandez, A.; Chiarella, T.; Ragnarsson, L.-A.; Sorée, B.; Cho, M.; Mocuta, A.; Thean, A.
	Title	Superior reliability of junctionless pFinFETs by reduced oxide electric field			Type	A1 Journal article
	Year	2014	Publication	IEEE electron device letters	Abbreviated Journal	Ieee Electr Device L
	Volume	35	Issue	12	Pages	1179-1181
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Superior reliability of junctionless (JL) compared with inversion-mode field-effect transistors (FETs) is experimentally demonstrated on bulk FinFET wafers. The reduced negative bias temperature instability (NBTI) of JL pFETs outperforms the previously reported best NBTI reliability data obtained with Si channel devices and guarantees 10-year lifetime at typical operating voltages and high temperature. This behavior is understood through the reduced oxide electric field and lessened interaction between charge carriers and oxide traps during device operation. These findings encourage the investigation of JL devices with alternative channels as a promising alternative for 7-nm technology nodes meeting reliability targets.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000345575400006	Publication Date	2014-10-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0741-3106;1558-0563;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.048	Times cited	13	Open Access
	Notes	; This work was supported by the imec's Core Partner Program. The review of this letter was arranged by Editor J. Schmitz. ;			Approved	Most recent IF: 3.048; 2014 IF: 2.754
	Call Number	UA @ lucian @ c:irua:122192			Serial	3378
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	Author	Chu, D.P.; Peeters, F.M.; Kolodinski, S.; Roca, E.
	Title	Theoretical investigation of CoSi₂/Si_1-xGe_x detectors: influence of a Si tunneling barrier on the electro-optical characteristics			Type	A1 Journal article
	Year	1996	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	79	Issue		Pages	1151-1156
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1996TQ77500084	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.183	Times cited	3	Open Access
	Notes				Approved	no
	Call Number	UA @ lucian @ c:irua:15801			Serial	3606
Permanent link to this record



	Author	Luo, Y.; He, Y.; Ding, Y.; Zuo, L.; Zhong, C.; Ma, Y.; Sun, M.
	Title	Defective biphenylene as high-efficiency hydrogen evolution catalysts			Type	A1 Journal article
	Year	2023	Publication	Inorganic chemistry	Abbreviated Journal
	Volume	63	Issue	2	Pages	1136-1141
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Electrocatalysts play a pivotal role in advancing the application of water splitting for hydrogen production. This research unveils the potential of defective biphenylenes as high-efficiency catalysts for the hydrogen evolution reaction. Using first-principles simulations, we systematically investigated the structure, stability, and catalytic performance of defective biphenylenes. Our findings unveil that defect engineering significantly enhances the electrocatalytic activity for hydrogen evolution. Specifically, biphenylene with a double-vacancy defect exhibits an outstanding Gibbs free energy of -0.08 eV, surpassing that of Pt, accompanied by a remarkable exchange current density of -3.08 A cm(-2), also surpassing that of Pt. Furthermore, we find the preference for the Volmer-Heyrovsky mechanism in the hydrogen evolution reaction, with a low energy barrier of 0.80 eV. This research provides a promising avenue for developing novel metal-free electrocatalysts for water splitting with earth-abundant carbon elements, making a significant step toward sustainable hydrogen production.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001143581300001	Publication Date	2023-12-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0020-1669	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor		Times cited		Open Access
	Notes				Approved	no
	Call Number	UA @ admin @ c:irua:202780			Serial	9018
Permanent link to this record



	Author	Berdiyorov, G.R.; Peeters, F.M.
	Title	Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study			Type	A1 Journal article
	Year	2014	Publication	RSC advances	Abbreviated Journal	Rsc Adv
	Volume	4	Issue	3	Pages	1133-1137
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The effect of vacancy defects on the structural properties and the thermal stability of free standing silicene – a buckled structure of hexagonally arranged silicon atoms – is studied using reactive molecular dynamics simulations. Pristine silicene is found to be stable up to 1500 K, above which the system transits to a three-dimensional amorphous configuration. Vacancy defects result in local structural changes in the system and considerably reduce the thermal stability of silicene: depending on the size of the vacancy defect, the critical temperature decreases by more than 30%. However, the system is still found to be stable well above room temperature within our simulation time of 500 ps. We found that the, stability of silicene can be increased by saturating the dangling bonds at the defect edges by foreign atoms (e.g., hydrogen).
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000327868400015	Publication Date	2013-11-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2046-2069;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.108	Times cited	62	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. The authors are grateful to Prof. Adri van Duin for his support with the ReaxFF force field. ;			Approved	Most recent IF: 3.108; 2014 IF: 3.840
	Call Number	UA @ lucian @ c:irua:112829			Serial	1658
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	Author	Shanenko, A.A.; Smondyrev, M.A.; Devreese, J.T.
	Title	Stabilisation of bipolarons by polaron environment			Type	A1 Journal article
	Year	1996	Publication	Solid state communications	Abbreviated Journal	Solid State Commun
	Volume	98	Issue		Pages	1091
	Keywords	A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
	Abstract
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	A1996UT02900012	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0038-1098	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.897	Times cited	11	Open Access
	Notes				Approved	PHYSICS, APPLIED 28/145 Q1 #
	Call Number	UA @ lucian @ c:irua:16186			Serial	3115
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